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MMsINC code: MMs00483179

Type: Ionized
Formula: C₁₆H₂₁N₂O₅-

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)[O-]

InChI:

InChI=1/C16H22N2O5/c1-16(2,3)23-15(22)18-12(14(21)17-10-13(19)20)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,18,22)(H,19,20)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9105 kcal/mol

Physical Properties
Molecular Weight: 321.353 g/mol	logS: -3.07979	SlogP: -0.01153	Reactive groups: 0

Topological Properties
Globularity: 0.099967	Sterimol/B1: 2.14125	Sterimol/B2: 3.09766	Sterimol/B3: 5.25617
Sterimol/B4: 8.38241	Sterimol/L: 15.8346

Surface and Volume Properties
Accessible surface: 577.624	Positive charged surface: 350.726	Negative charged surface: 226.898	Volume: 309.375
Hydrophobic surface: 371.156	Hydrophilic surface: 206.468

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00483178
BACHEM-ZINC02504757